(2S)-2-[[(3S,9S,12S,15R)-12-[(2R)-butan-2-yl]-3-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid

C45H59N7O9 — CID 163189597

IUPAC(2S)-2-[[(3S,9S,12S,15R)-12-[(2R)-butan-2-yl]-3-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
SMILESCC[C@@H](C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)CCCCNC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)CN(C)C(=O)[C@H](CCc2ccccc2)NC1=O
InChIInChI=1S/C45H59N7O9/c1-4-29(2)39-42(57)48-36(25-21-30-13-7-5-8-14-30)43(58)52(3)28-38(54)47-35(24-20-31-18-22-33(53)23-19-31)40(55)46-26-12-11-17-34(41(56)51-39)49-45(61)50-37(44(59)60)27-32-15-9-6-10-16-32/h5-10,13-16,18-19,22-23,29,34-37,39,53H,4,11-12,17,20-21,24-28H2,1-3H3,(H,46,55)(H,47,54)(H,48,57)(H,51,56)(H,59,60)(H2,49,50,61)/t29-,34-,35+,36+,37+,39+/m1/s1
InChIKeyCTLZWDJBHPYFAL-FVGXMBITSA-N
MW842.01 g/mol
LogP2.58
Rot. Bonds13

About (2S)-2-[[(3S,9S,12S,15R)-12-[(2R)-butan-2-yl]-3-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid

(2S)-2-[[(3S,9S,12S,15R)-12-[(2R)-butan-2-yl]-3-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid (PubChem CID 163189597) has the molecular formula C45H59N7O9 and a molecular weight of 842.01 g/mol. Its IUPAC name is (2S)-2-[[(3S,9S,12S,15R)-12-[(2R)-butan-2-yl]-3-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S,9S,12S,15R)-12-[(2R)-butan-2-yl]-3-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
PubChem CID163189597
Molecular FormulaC45H59N7O9
Molecular Weight842.01 g/mol
Exact Mass841.44
IUPAC Name(2S)-2-[[(3S,9S,12S,15R)-12-[(2R)-butan-2-yl]-3-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
SMILESCC[C@@H](C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)CCCCNC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)CN(C)C(=O)[C@H](CCc2ccccc2)NC1=O
InChIInChI=1S/C45H59N7O9/c1-4-29(2)39-42(57)48-36(25-21-30-13-7-5-8-14-30)43(58)52(3)28-38(54)47-35(24-20-31-18-22-33(53)23-19-31)40(55)46-26-12-11-17-34(41(56)51-39)49-45(61)50-37(44(59)60)27-32-15-9-6-10-16-32/h5-10,13-16,18-19,22-23,29,34-37,39,53H,4,11-12,17,20-21,24-28H2,1-3H3,(H,46,55)(H,47,54)(H,48,57)(H,51,56)(H,59,60)(H2,49,50,61)/t29-,34-,35+,36+,37+,39+/m1/s1
InChIKeyCTLZWDJBHPYFAL-FVGXMBITSA-N
XLogP2.58
TPSA235.37 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.01
LogP ≤ 52.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(3S,9S,12S,15R)-12-[(2R)-butan-2-yl]-3-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid with MolForge

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Related Compounds

(2S)-2-[[(3S,6S,9S,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 50924070
(2S)-2-[[(3S,6R,9R,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-13-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 163103905
2-[[6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-3-(2-methylsulfinylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
CID 76512076
2-[[3-benzyl-12-butan-2-yl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
CID 146684830
5-(diaminomethylideneamino)-2-[[3,12-di(butan-2-yl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]pentanoic acid
CID 163180325
(2S)-2-[[(3S,6S,12S,15R)-3-benzyl-12-butan-2-yl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 10700759
(2R)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-12-[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 155802337
(2R)-2-[[(3S,9S,12S,15R)-3-(acetyloxymethyl)-7-methyl-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
CID 146683809
(2S)-2-[[(3S,9S,12S,15R)-3-[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 177389404
(2R,3S)-2-[[(3S,6S,9R,12S,15R)-3-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
CID 163168890
(2S)-2-[[(3R,6R,9R,12S,15R)-3-benzyl-12-[(2R)-butan-2-yl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylbutanoic acid
CID 163108339
(2R)-2-[[(3S,6S,9R,12S,15R)-6-(2-amino-2-oxoethyl)-3-benzyl-12-[(2R)-butan-2-yl]-10-ethyl-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
CID 163138801

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S,9S,12S,15R)-12-[(2R)-butan-2-yl]-3-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(3S,9S,12S,15R)-12-[(2R)-butan-2-yl]-3-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid (CID 163189597) is (2S)-2-[[(3S,9S,12S,15R)-12-[(2R)-butan-2-yl]-3-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(3S,9S,12S,15R)-12-[(2R)-butan-2-yl]-3-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(3S,9S,12S,15R)-12-[(2R)-butan-2-yl]-3-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid is CC[C@@H](C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)CCCCNC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)CN(C)C(=O)[C@H](CCc2ccccc2)NC1=O.
What is the InChIKey of (2S)-2-[[(3S,9S,12S,15R)-12-[(2R)-butan-2-yl]-3-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid?
The InChIKey is CTLZWDJBHPYFAL-FVGXMBITSA-N. The full InChI is InChI=1S/C45H59N7O9/c1-4-29(2)39-42(57)48-36(25-21-30-13-7-5-8-14-30)43(58)52(3)28-38(54)47-35(24-20-31-18-22-33(53)23-19-31)40(55)46-26-12-11-17-34(41(56)51-39)49-45(61)50-37(44(59)60)27-32-15-9-6-10-16-32/h5-10,13-16,18-19,22-23,29,34-37,39,53H,4,11-12,17,20-21,24-28H2,1-3H3,(H,46,55)(H,47,54)(H,48,57)(H,51,56)(H,59,60)(H2,49,50,61)/t29-,34-,35+,36+,37+,39+/m1/s1.
What are the key properties of (2S)-2-[[(3S,9S,12S,15R)-12-[(2R)-butan-2-yl]-3-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid?
(2S)-2-[[(3S,9S,12S,15R)-12-[(2R)-butan-2-yl]-3-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid has a molecular weight of 842.01 g/mol, XLogP of 2.58, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S,9S,12S,15R)-12-[(2R)-butan-2-yl]-3-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 163189597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).